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B2H5Pd12

Alexandria ALEX

Alex-ID: agm005657575 · Space group: C2/m (#12)

Basic Information

Formula
B2H5Pd12
Alex-ID
agm005657575
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.22
ų
Cell a
5.6490
Å
Cell b
6.1050
Å
Cell c
10.2002
Å
α angle
129.50
°
β angle
90.00
°
γ angle
117.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2H5Pd12
B
2.00 · 10.5%
H
5.00 · 26.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.1346
eV/atom
Corrected total energy
-94.4240
eV
Raw total energy
-94.4240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_230_spg12

Decomposition

BPd4 BPd3 HPd

Computed at

2023-06-23 07:37:52.405129

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657575).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005657575
data_agm005657575
_cell_length_a     5.64900
_cell_length_b     6.10504
_cell_length_c     10.20019
_cell_angle_alpha  129.50277
_cell_angle_beta   90.00002
_cell_angle_gamma  117.55825
_cell_volume       217.22406
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  B1 B 0.75241 0.00000 0.00000 1.00000
  B2 B 0.24759 1.00000 1.00000 1.00000
  H1 H 0.23334 0.46669 0.47012 1.00000
  H2 H 0.43233 0.86466 0.29567 1.00000
  H3 H 0.00000 0.00000 0.50000 1.00000
  H4 H 0.56767 0.13534 0.70433 1.00000
  H5 H 0.76666 0.53331 0.52988 1.00000
  Pd1 Pd 0.03890 0.07780 0.18458 1.00000
  Pd2 Pd 0.98566 0.46716 0.84981 1.00000
  Pd3 Pd 0.48150 0.46716 0.84981 1.00000
  Pd4 Pd 0.12708 0.75518 0.50329 1.00000
  Pd5 Pd 0.62810 0.75518 0.50329 1.00000
  Pd6 Pd 0.45683 0.91365 0.81329 1.00000
  Pd7 Pd 0.54317 0.08635 0.18671 1.00000
  Pd8 Pd 0.87292 0.24482 0.49671 1.00000
  Pd9 Pd 0.37190 0.24482 0.49671 1.00000
  Pd10 Pd 0.01434 0.53284 0.15019 1.00000
  Pd11 Pd 0.51850 0.53284 0.15019 1.00000
  Pd12 Pd 0.96110 0.92220 0.81542 1.00000
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